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Publications by Gergely Kohut
Protein-Ligand Interaction Energy-Based Entropy Calculations: Fundamental Challenges for Flexible Systems
Journal of Physical Chemistry B
Surfaces
Theoretical Chemistry
Materials Chemistry
Films
Medicine
Coatings
Physical
Related publications
On Restraints in End-Point Protein-Ligand Binding Free Energy Calculations
Biophysical Journal
Biophysics
Charmm-Gui Ligand Binder for Relative Binding Free Energy Calculations
Biophysical Journal
Biophysics
Large Scale Free Energy Calculations for Blind Predictions of Protein–ligand Binding: The D3R Grand Challenge 2015
Journal of Computer-Aided Molecular Design
Theoretical Chemistry
Drug Discovery
Computer Science Applications
Physical
Evaluation of Several Two-Step Scoring Functions Based on Linear Interaction Energy, Effective Ligand Size, and Empirical Pair Potentials for Prediction of Protein–Ligand Binding Geometry and Free Energy
Journal of Chemical Information and Modeling
Computer Science Applications
Chemistry
Chemical Engineering
Library
Information Sciences
Absolute Binding Free Energy Calculations: On the Accuracy of Computational Scoring of Protein-Ligand Interactions
Proteins: Structure, Function and Genetics
Biochemistry
Structural Biology
Molecular Biology
Preface: Flexible Energy-Storage Systems
Small
Materials Science
Nanoscience
Engineering
Biomaterials
Medicine
Biotechnology
Nanotechnology
Chemistry
Solvated Interaction Energy (SIE) for Scoring Protein-Ligand Binding Affinities. 1. Exploring the Parameter Space
Fundamental Study on Polyimide-Based Electrode Materials for Sodium-Ion Energy Storage Systems
Fundamental Catalysis and Engineering Challenges in Energy Harvesting
